1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine

C17H20ClFN2 — CID 114487976

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
SMILESCN(CCc1ccccc1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C17H20ClFN2/c1-21(11-10-13-6-3-2-4-7-13)16(12-20)14-8-5-9-15(18)17(14)19/h2-9,16H,10-12,20H2,1H3
InChIKeyKXLYIZWQOPTUJZ-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine

1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine (PubChem CID 114487976) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
PubChem CID114487976
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
SMILESCN(CCc1ccccc1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C17H20ClFN2/c1-21(11-10-13-6-3-2-4-7-13)16(12-20)14-8-5-9-15(18)17(14)19/h2-9,16H,10-12,20H2,1H3
InChIKeyKXLYIZWQOPTUJZ-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-N-methyl-N-(2-pyridin-4-ylethyl)ethane-1,2-diamine
CID 60915259
1-(3-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 65484279
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 114487930
1-(4-bromophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 65484872
1-(2-chlorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657428
1-(3,5-dimethylphenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 65483708
N-methyl-N-(2-phenylethyl)-1-thiophen-3-ylethane-1,2-diamine
CID 65483504
5-[[2-amino-1-(2-chlorophenyl)ethyl]-methylamino]pentan-1-ol
CID 107198381
1-(3-chloro-2-fluorophenyl)-N-cyclopropyl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 114487836
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114487766
1-(2-chloro-6-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271044
N-(2-aminoethyl)-3-chloro-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 120895674

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine (CID 114487976) is 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine is CN(CCc1ccccc1)C(CN)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine?
The InChIKey is KXLYIZWQOPTUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-21(11-10-13-6-3-2-4-7-13)16(12-20)14-8-5-9-15(18)17(14)19/h2-9,16H,10-12,20H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine?
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine has a molecular weight of 306.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 114487976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).